CHEMBL100339_p7 (362) |
Formula | C23H25N5O4 |
MW | 435.48 |
InChIKey | XUNPTUWEFIQTRL-DNIFXNDONA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 58 |
Number_Heavy_Atoms | 32 |
Number_Rings | 3 |
Number_Bonds | 60 |
Rotat_Bonds | 12 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 9 |
HB_Donor | 4 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 4 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 4 |
Lipinski_HB_Acceptors | 9 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.22 |
logP | 4.233 |
PSA | 128.25 |
MR | 123.291 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -65.09764 |
PM7_Total_Energy_ev | -5273.76834 |
PM7_Electronic_Energy_ev | -43285.41355 |
PM7_Dipole_Debye | 15.79359 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -7.956 |
PM7_LUMO_Energy_ev | -0.895 |
PM7_COSMO_Area_square_ang | 458.64 |
PM7_COSMO_Volue_cubic_ang | 515.09 |
PM7_Electron_Affinity_ev | 0.895 |
PM7_Ionization_Energy_ev | 7.956 |
PM7_Energy_Gap_ev | 7.061 |
PM7_Global_Hardness_ev | 3.5305 |
PM7_Global_Softness_ev | 0.283245999150262 |
PM7_Chemical_Potential_ev | -4.4255 |
PM7_Electronigativity_ev | 4.4255 |
PM7_Back_Donation_Energy_ev | -0.882625 |
PM7_Electrophilicity_ev | 2.7736935632346693 |
OPENEYE_Name | 3-[2-methyl-4-[[2-[4-(o-tolylcarbamoylamino)phenyl]acetyl]amino]imidazol-3-ium-1-yl]propanoate |
SMILES | c1ccc(c(c1)C)NC(=O)Nc2ccc(cc2)CC(=O)Nc3cn(c([nH+]3)C)CCC(=O)[O-] |
Canonical_SMILES | O=C(Nc1cn(c([nH]1)C)CCC(=O)O)Cc1ccc(cc1)NC(=O)Nc1ccccc1C |
InChI | 1/C23H25N5O4/c1-15-5-3-4-6-19(15)26-23(32)25-18-9-7-17(8-10-18)13-21(29)27-20-14-28(16(2)24-20)12-11-22(30)31/h3-10,14H,11-13H2,1-2H3,(H,27,29)(H,30,31)(H2,25,26,32)/f/h24-27H |
InChI_3D | 1S/C23H26N5O4/c1-15-5-3-4-6-19(15)26-23(32)25-18-9-7-17(8-10-18)13-21(29)27-20-14-28(16(2)24-20)12-11-22(30)31/h3-10,14,24H,11-13H2,1-2H3,(H,27,29)(H,30,31)(H2,25,26,32) |
AuxInfo | 1/1/N:19,20,1,2,3,6,4,5,7,8,22,23,21,9,11,15,10,12,13,14,16,17,18,24,26,27,28,25,29,30,32,31/E:(7,8)(9,10)(30,31)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOO-HHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;s4d5;d3;s7d8;d6s11;d9;;;;;s11;s15;s10s16;s17;s22;s14d15;s9s15s23;s12s18;s13s18;s14s16;d16;d17;d18;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;s28;s24;/rC:-8.709,7.1022,0;-9.4539,6.435,0;-7.757,6.7963,0;-4.6439,.5368,0;-4.1084,2.1871,0;-9.2445,5.4518,0;-5.6,.8471,0;-5.0645,2.4974,0;;-3.9029,1.2084,0;-7.5476,5.8132,0;-5.8152,1.8289,0;-8.2903,5.1359,0;-.3065,.9519,0;1.3131,.9519,0;-2.0006,.5911,0;2.762,-2.4291,0;-6.9746,3.1157,0;-6.5955,5.5073,0;2.2646,1.2597,0;-2.9517,.8998,0;2.1751,-1.6194,0;1.5883,-.8097,0;.5007,1.5426,0;1.0014,0,0;-6.7663,2.1376,0;-7.9258,3.4243,0;-1.2577,1.2606,0;-1.7923,-.3869,0;2.3542,-3.3421,0;-6.2317,3.7851,0;3.7566,-2.3257,0;-8.8132,7.5913,0;-9.9293,6.59,0;-7.386,7.1316,0;-4.539,.048,0;-3.7364,2.5213,0;-9.617,5.1182,0;-5.9705,.5113,0;-5.1672,2.9867,0;-.2944,-.4041,0;-6.7484,5.0313,0;-6.4426,5.9834,0;-6.1195,5.3544,0;2.4184,.7839,0;2.1107,1.7354,0;2.7403,1.4135,0;-2.7974,1.3754,0;-3.1061,.4242,0;1.7703,-1.9128,0;2.58,-1.3259,0;1.1834,-1.1031,0;1.9931,-.5163,0;-7.1378,1.8029,0;-8.2972,3.0896,0;-1.3618,1.7496,0;.4999,2.0426,0; |
Duplicates | CHEMBL100339_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100339_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100339_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100339_p7.sdf |